Molecule card · MolClass #81827

Lapatinib

Lapatinib: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 81827
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)CCNCc1ccc(o1)c4ccc5ncnc(Nc3ccc(OCc2cccc(F)c2)c(c3)Cl)c5(c4)
Standard InChI: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
Stored Murcko scaffold: n1cnc(Nc2ccc(OCc3ccccc3)cc2)c4cc(ccc14)-c5occc5

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.06 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.409; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM149